ethyl 2-[6-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate

C28H25N3O7S2 — CID 43978660

About ethyl 2-[6-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate

ethyl 2-[6-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (PubChem CID 43978660) has the molecular formula C28H25N3O7S2 and a molecular weight of 579.66 g/mol. Its IUPAC name is ethyl 2-[6-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
• PubChem CID: 43978660
• Molecular Formula: C28H25N3O7S2
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.11
• IUPAC Name: ethyl 2-[6-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C28H25N3O7S2/c1-2-36-26(32)16-30-22-14-23-24(38-17-37-23)15-25(22)39-28(30)29-27(33)19-9-11-20(12-10-19)40(34,35)31-13-5-7-18-6-3-4-8-21(18)31/h3-4,6,8-12,14-15H,2,5,7,13,16-17H2,1H3/b29-28-
• InChIKey: XXWTUTCKMXJTLU-ZIADKAODSA-N
• XLogP: 3.88
• TPSA: 116.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?

The IUPAC name of ethyl 2-[6-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate (CID 43978660) is ethyl 2-[6-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate.

What is the SMILES notation for ethyl 2-[6-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?

The canonical SMILES for ethyl 2-[6-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc3c(cc21)OCO3.

What is the InChIKey of ethyl 2-[6-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?

The InChIKey is XXWTUTCKMXJTLU-ZIADKAODSA-N. The full InChI is InChI=1S/C28H25N3O7S2/c1-2-36-26(32)16-30-22-14-23-24(38-17-37-23)15-25(22)39-28(30)29-27(33)19-9-11-20(12-10-19)40(34,35)31-13-5-7-18-6-3-4-8-21(18)31/h3-4,6,8-12,14-15H,2,5,7,13,16-17H2,1H3/b29-28-.

What are the key properties of ethyl 2-[6-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate?

ethyl 2-[6-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate has a molecular weight of 579.66 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate is sourced from PubChem (CID 43978660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).